COMPUTER-SIMULATIONS OF BROWNIAN-MOTION OF COMPLEX-SYSTEMS
COMPUTER-SIMULATIONS OF BROWNIAN-MOTION OF COMPLEX-SYSTEMS
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DOI：
10.1017/s0022112095000176
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发表时间：
1995-01-10
影响因子：
3.7
通讯作者：
NITSCHE, LC
中科院分区：
文献类型：
--
作者：
GRASSIA, PS;HINCH, EJ;NITSCHE, LC
对于复杂系统的布朗运动的计算机模拟算法，例如具有描述构型变化的内部自由度的胶体和大分子系统，需要注意。当扩散率或惯性随系统的配置而变化时，可能会出现问题。用刚性约束代替非常刚性的键存在一些问题。这些问题及其解决方案说明了一些人工模型，首先在一维，然后在附近的椭圆在两个维度，最后为三聚体聚合物分子。
Care is needed with algorithms for computer simulations of the Brownian motion of complex systems, such as colloidal and macromolecular systems which have internal degrees of freedom describing changes in configuration. Problems can arise when the diffusivity or the inertia changes with the configuration of the system. There are some problems in replacing very stiff bonds by rigid constraints. These problems and their resolution are illustrated by some artificial models; firstly in one dimension, then in the neighbourhood of an ellipse in two dimensions and finally for the trimer polymer molecule.